title: The liquid structure of haloforms CHCl3 and CHBr3.
abstract: New neutron and x-ray diffraction measurements are reported on liquid chloroform, CHCl(3), and bromoform, CHBr(3). Experimental total scattering structure factors have been interpreted by the reverse Monte Carlo method of structural modelling. Partial radial distribution functions, intramolecular bond angle distributions and functions characterizing distance-dependent orientational correlations have been calculated directly from the particle coordinates. It has been found that most of these characteristics of the microscopic structure can be approximated rather well by functions calculated for hard sphere like reference systems. The two liquids show similar features from the point of view of their structure. There are also some distinctive features in terms of orientational correlations: nearest neighbour molecules prefer face-to-face arrangement in chloroform whereas in bromoform, edge-to-face configurations dominate, with a significant occurrence of corner-to-face type correlations.
authors.affiliation: Research Institute for Solid State Physics and Optics, Hungarian Academy of Sciences, H-1525 Budapest, PO Box 49, Hungary. poth@szfki.hu
authors.forename: Szilvia
authors.initials: S
authors.lastname: Pothoczki
authors.forename: László
authors.initials: L
authors.lastname: Temleitner
authors.forename: Shinji
authors.initials: S
authors.lastname: Kohara
authors.forename: Pál
authors.initials: P
authors.lastname: Jóvári
authors.forename: László
authors.initials: L
authors.lastname: Pusztai
mesh_terms: D002725:Chloroform / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D009010:Monte Carlo Method; D033363:Neutron Diffraction; D022882:Trihalomethanes / Q000737:chemistry; D056928:X-Ray Absorption Spectroscopy; D014961:X-Ray Diffraction
chemical_list: D022882:Trihalomethanes; D002725:Chloroform; C015044:bromoform